(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine

C22H30F4N4 — CID 123882235

IUPAC(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
SMILESCC1CCc2cc(C(F)(F)F)cc(F)c2C(C)C/C=C(N2CCN(C)CC2)/C1=N/N
InChIInChI=1S/C22H30F4N4/c1-14-5-7-19(30-10-8-29(3)9-11-30)21(28-27)15(2)4-6-16-12-17(22(24,25)26)13-18(23)20(14)16/h7,12-15H,4-6,8-11,27H2,1-3H3/b19-7-,28-21+
InChIKeyQCSVZIVTAOOVDN-QBKCWYSQSA-N
MW426.50 g/mol
LogP4.37
Rot. Bonds1

About (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine

(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine (PubChem CID 123882235) has the molecular formula C22H30F4N4 and a molecular weight of 426.50 g/mol. Its IUPAC name is (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine.

Molecular Properties

Compound Name(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
PubChem CID123882235
Molecular FormulaC22H30F4N4
Molecular Weight426.50 g/mol
Exact Mass426.24
IUPAC Name(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
SMILESCC1CCc2cc(C(F)(F)F)cc(F)c2C(C)C/C=C(N2CCN(C)CC2)/C1=N/N
InChIInChI=1S/C22H30F4N4/c1-14-5-7-19(30-10-8-29(3)9-11-30)21(28-27)15(2)4-6-16-12-17(22(24,25)26)13-18(23)20(14)16/h7,12-15H,4-6,8-11,27H2,1-3H3/b19-7-,28-21+
InChIKeyQCSVZIVTAOOVDN-QBKCWYSQSA-N
XLogP4.37
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
CID 123887023
10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene
CID 123801240
(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 176958266
1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine
CID 123360892
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine
CID 58938270
14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
CID 90841400
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
CID 154771446
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
2,8-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 154729744
14-chloro-4,10-dimethyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
CID 123939887

Frequently Asked Questions

What is the IUPAC name of (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
The IUPAC name of (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine (CID 123882235) is (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine.
What is the SMILES notation for (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
The canonical SMILES for (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine is CC1CCc2cc(C(F)(F)F)cc(F)c2C(C)C/C=C(N2CCN(C)CC2)/C1=N/N.
What is the InChIKey of (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
The InChIKey is QCSVZIVTAOOVDN-QBKCWYSQSA-N. The full InChI is InChI=1S/C22H30F4N4/c1-14-5-7-19(30-10-8-29(3)9-11-30)21(28-27)15(2)4-6-16-12-17(22(24,25)26)13-18(23)20(14)16/h7,12-15H,4-6,8-11,27H2,1-3H3/b19-7-,28-21+.
What are the key properties of (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine has a molecular weight of 426.50 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine is sourced from PubChem (CID 123882235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).